2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol

C12H19NOS — CID 83985729

IUPAC2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESCNC(C)Cc1cc2c(s1)CCCC2O
InChIInChI=1S/C12H19NOS/c1-8(13-2)6-9-7-10-11(14)4-3-5-12(10)15-9/h7-8,11,13-14H,3-6H2,1-2H3
InChIKeyIHGJYUSHLDXMSS-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.27
Rot. Bonds3

About 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol

2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (PubChem CID 83985729) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
PubChem CID83985729
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESCNC(C)Cc1cc2c(s1)CCCC2O
InChIInChI=1S/C12H19NOS/c1-8(13-2)6-9-7-10-11(14)4-3-5-12(10)15-9/h7-8,11,13-14H,3-6H2,1-2H3
InChIKeyIHGJYUSHLDXMSS-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 89057608
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985562
4-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
CID 83985704
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol
CID 112541004
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid
CID 83985760
N-cyclopropyl-2-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 83910674
3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine
CID 83985769
1-cyclopentyl-2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985560
2-iodo-N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687061
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propan-2-ol
CID 83675076
7-(methylamino)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 89110450
(1S)-7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 79014448

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The IUPAC name of 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (CID 83985729) is 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.
What is the SMILES notation for 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The canonical SMILES for 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is CNC(C)Cc1cc2c(s1)CCCC2O.
What is the InChIKey of 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The InChIKey is IHGJYUSHLDXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-8(13-2)6-9-7-10-11(14)4-3-5-12(10)15-9/h7-8,11,13-14H,3-6H2,1-2H3.
What are the key properties of 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol has a molecular weight of 225.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is sourced from PubChem (CID 83985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).